2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid

C15H14N7O2S+ — CID 176678140

IUPAC2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid
SMILESC=[N+]1C=Nc2c(N3C=C(c4cnn(CC(=O)O)c4)SCC3)ncnc21
InChIInChI=1S/C15H13N7O2S/c1-20-9-18-13-14(20)16-8-17-15(13)21-2-3-25-11(6-21)10-4-19-22(5-10)7-12(23)24/h4-6,8-9H,1-3,7H2/p+1
InChIKeyYRWZUERNFCHOAF-UHFFFAOYSA-O
MW356.39 g/mol
LogP1.33
Rot. Bonds4

About 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid

2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid (PubChem CID 176678140) has the molecular formula C15H14N7O2S+ and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid
PubChem CID176678140
Molecular FormulaC15H14N7O2S+
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC Name2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid
SMILESC=[N+]1C=Nc2c(N3C=C(c4cnn(CC(=O)O)c4)SCC3)ncnc21
InChIInChI=1S/C15H13N7O2S/c1-20-9-18-13-14(20)16-8-17-15(13)21-2-3-25-11(6-21)10-4-19-22(5-10)7-12(23)24/h4-6,8-9H,1-3,7H2/p+1
InChIKeyYRWZUERNFCHOAF-UHFFFAOYSA-O
XLogP1.33
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-hydroxyphenyl)pyrazol-1-yl]acetic acid
CID 84735122
2-(4-thiophen-3-ylpyrazol-1-yl)acetic acid
CID 121213998
2-[4-(4-aminophenyl)pyrazol-1-yl]acetic acid
CID 63328089
2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid
CID 117234207
2-[4-(3-fluoro-4-pyridinyl)pyrazol-1-yl]acetic acid
CID 171680511
2-[4-(2,6-dioxopiperidin-1-yl)pyrazol-1-yl]acetic acid
CID 61018256
N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide;benzene
CID 176678183
2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid
CID 117234187
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
2-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)pyrazol-1-yl]acetic acid
CID 107409443
2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid
CID 59589906
2-[4-(2,5-dioxoimidazolidin-1-yl)pyrazol-1-yl]acetic acid
CID 107841970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid (CID 176678140) is 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid is C=[N+]1C=Nc2c(N3C=C(c4cnn(CC(=O)O)c4)SCC3)ncnc21.
What is the InChIKey of 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid?
The InChIKey is YRWZUERNFCHOAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N7O2S/c1-20-9-18-13-14(20)16-8-17-15(13)21-2-3-25-11(6-21)10-4-19-22(5-10)7-12(23)24/h4-6,8-9H,1-3,7H2/p+1.
What are the key properties of 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid?
2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid has a molecular weight of 356.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9-methylidenepurin-9-ium-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 176678140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).